[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

C30H34FN9O3 — CID 156829773

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccnc(OCCn5cncn5)c4n3CC3CC3)c(C)c12
InChIInChI=1S/C30H34FN9O3/c1-18-26(36-40-13-21(10-25(42-2)27(18)40)30(41)37-14-22(31)11-23(32)15-37)24-9-20-5-6-34-29(28(20)39(24)12-19-3-4-19)43-8-7-38-17-33-16-35-38/h5-6,9-10,13,16-17,19,22-23H,3-4,7-8,11-12,14-15,32H2,1-2H3/t22-,23-/m1/s1
InChIKeyKLDCGLMAAQKVOZ-DHIUTWEWSA-N
MW587.66 g/mol
LogP3.26
Rot. Bonds9

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829773) has the molecular formula C30H34FN9O3 and a molecular weight of 587.66 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
PubChem CID156829773
Molecular FormulaC30H34FN9O3
Molecular Weight587.66 g/mol
Exact Mass587.28
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccnc(OCCn5cncn5)c4n3CC3CC3)c(C)c12
InChIInChI=1S/C30H34FN9O3/c1-18-26(36-40-13-21(10-25(42-2)27(18)40)30(41)37-14-22(31)11-23(32)15-37)24-9-20-5-6-34-29(28(20)39(24)12-19-3-4-19)43-8-7-38-17-33-16-35-38/h5-6,9-10,13,16-17,19,22-23H,3-4,7-8,11-12,14-15,32H2,1-2H3/t22-,23-/m1/s1
InChIKeyKLDCGLMAAQKVOZ-DHIUTWEWSA-N
XLogP3.26
TPSA130.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829773) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.
What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccnc(OCCn5cncn5)c4n3CC3CC3)c(C)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The InChIKey is KLDCGLMAAQKVOZ-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H34FN9O3/c1-18-26(36-40-13-21(10-25(42-2)27(18)40)30(41)37-14-22(31)11-23(32)15-37)24-9-20-5-6-34-29(28(20)39(24)12-19-3-4-19)43-8-7-38-17-33-16-35-38/h5-6,9-10,13,16-17,19,22-23H,3-4,7-8,11-12,14-15,32H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 587.66 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).