[(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

C55H62F2N14O5 — CID 155131908

IUPAC[(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)cnc3n2CC2CC3(CCCO3)C2)cc2ccc(OCN[C@@H]3CCCN(C(=O)c4cnc5c(c4)nc(-c4cc6ccc(OC(F)F)nc6n4CC4CC4)n5C)C3)nc21
InChIInChI=1S/C55H62F2N14O5/c1-3-69-43(51-63-41-20-37(52(72)67-16-4-7-38(58)29-67)26-60-49(41)71(51)28-33-23-55(24-33)15-6-18-75-55)22-34-11-13-44(64-46(34)69)74-31-61-39-8-5-17-68(30-39)53(73)36-19-40-48(59-25-36)66(2)50(62-40)42-21-35-12-14-45(76-54(56)57)65-47(35)70(42)27-32-9-10-32/h11-14,19-22,25-26,32-33,38-39,54,61H,3-10,15-18,23-24,27-31,58H2,1-2H3/t33?,38-,39-,55?/m1/s1
InChIKeyORWHQGFJICFSNP-UYIBWCMRSA-N
MW1037.19 g/mol
LogP7.53
Rot. Bonds15

About [(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

[(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 155131908) has the molecular formula C55H62F2N14O5 and a molecular weight of 1037.19 g/mol. Its IUPAC name is [(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
PubChem CID155131908
Molecular FormulaC55H62F2N14O5
Molecular Weight1037.19 g/mol
Exact Mass1036.50
IUPAC Name[(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)cnc3n2CC2CC3(CCCO3)C2)cc2ccc(OCN[C@@H]3CCCN(C(=O)c4cnc5c(c4)nc(-c4cc6ccc(OC(F)F)nc6n4CC4CC4)n5C)C3)nc21
InChIInChI=1S/C55H62F2N14O5/c1-3-69-43(51-63-41-20-37(52(72)67-16-4-7-38(58)29-67)26-60-49(41)71(51)28-33-23-55(24-33)15-6-18-75-55)22-34-11-13-44(64-46(34)69)74-31-61-39-8-5-17-68(30-39)53(73)36-19-40-48(59-25-36)66(2)50(62-40)42-21-35-12-14-45(76-54(56)57)65-47(35)70(42)27-32-9-10-32/h11-14,19-22,25-26,32-33,38-39,54,61H,3-10,15-18,23-24,27-31,58H2,1-2H3/t33?,38-,39-,55?/m1/s1
InChIKeyORWHQGFJICFSNP-UYIBWCMRSA-N
XLogP7.53
TPSA203.42 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.19
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
The IUPAC name of [(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (CID 155131908) is [(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.
What is the SMILES notation for [(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
The canonical SMILES for [(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)cnc3n2CC2CC3(CCCO3)C2)cc2ccc(OCN[C@@H]3CCCN(C(=O)c4cnc5c(c4)nc(-c4cc6ccc(OC(F)F)nc6n4CC4CC4)n5C)C3)nc21.
What is the InChIKey of [(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
The InChIKey is ORWHQGFJICFSNP-UYIBWCMRSA-N. The full InChI is InChI=1S/C55H62F2N14O5/c1-3-69-43(51-63-41-20-37(52(72)67-16-4-7-38(58)29-67)26-60-49(41)71(51)28-33-23-55(24-33)15-6-18-75-55)22-34-11-13-44(64-46(34)69)74-31-61-39-8-5-17-68(30-39)53(73)36-19-40-48(59-25-36)66(2)50(62-40)42-21-35-12-14-45(76-54(56)57)65-47(35)70(42)27-32-9-10-32/h11-14,19-22,25-26,32-33,38-39,54,61H,3-10,15-18,23-24,27-31,58H2,1-2H3/t33?,38-,39-,55?/m1/s1.
What are the key properties of [(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
[(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 1037.19 g/mol, XLogP of 7.53, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-(5-oxaspiro[3.4]octan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]oxymethylamino]piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 155131908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).