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

C33H34FN9O2 — CID 156829869

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]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(-c3cc4ccc(-c5ccn6c(C)nnc6c5)nc4n3CC3CC3)c(C)c12
InChIInChI=1S/C33H34FN9O2/c1-18-30(39-43-15-23(11-28(45-3)31(18)43)33(44)40-16-24(34)13-25(35)17-40)27-10-22-6-7-26(36-32(22)42(27)14-20-4-5-20)21-8-9-41-19(2)37-38-29(41)12-21/h6-12,15,20,24-25H,4-5,13-14,16-17,35H2,1-3H3/t24-,25-/m1/s1
InChIKeyZGIGZTBLIACNHH-JWQCQUIFSA-N
MW607.69 g/mol
LogP4.61
Rot. Bonds6

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]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)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829869) has the molecular formula C33H34FN9O2 and a molecular weight of 607.69 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]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)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
PubChem CID156829869
Molecular FormulaC33H34FN9O2
Molecular Weight607.69 g/mol
Exact Mass607.28
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]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(-c3cc4ccc(-c5ccn6c(C)nnc6c5)nc4n3CC3CC3)c(C)c12
InChIInChI=1S/C33H34FN9O2/c1-18-30(39-43-15-23(11-28(45-3)31(18)43)33(44)40-16-24(34)13-25(35)17-40)27-10-22-6-7-26(36-32(22)42(27)14-20-4-5-20)21-8-9-41-19(2)37-38-29(41)12-21/h6-12,15,20,24-25H,4-5,13-14,16-17,35H2,1-3H3/t24-,25-/m1/s1
InChIKeyZGIGZTBLIACNHH-JWQCQUIFSA-N
XLogP4.61
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.69
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]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)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]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)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829869) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]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)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]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)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]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(-c3cc4ccc(-c5ccn6c(C)nnc6c5)nc4n3CC3CC3)c(C)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The InChIKey is ZGIGZTBLIACNHH-JWQCQUIFSA-N. The full InChI is InChI=1S/C33H34FN9O2/c1-18-30(39-43-15-23(11-28(45-3)31(18)43)33(44)40-16-24(34)13-25(35)17-40)27-10-22-6-7-26(36-32(22)42(27)14-20-4-5-20)21-8-9-41-19(2)37-38-29(41)12-21/h6-12,15,20,24-25H,4-5,13-14,16-17,35H2,1-3H3/t24-,25-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]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)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 607.69 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).