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

C27H30FN9O3 — CID 156829133

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccnc(OCCn5cnnc5)c4n3C)c(C)c12
InChIInChI=1S/C27H30FN9O3/c1-16-23(21-8-17-4-5-30-26(25(17)34(21)2)40-7-6-35-14-31-32-15-35)33-37-11-18(9-22(39-3)24(16)37)27(38)36-12-19(28)10-20(29)13-36/h4-5,8-9,11,14-15,19-20H,6-7,10,12-13,29H2,1-3H3/t19-,20-/m1/s1
InChIKeyGRELTELGHHMRIF-WOJBJXKFSA-N
MW547.60 g/mol
LogP2.39
Rot. Bonds7

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

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829133) has the molecular formula C27H30FN9O3 and a molecular weight of 547.60 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone
PubChem CID156829133
Molecular FormulaC27H30FN9O3
Molecular Weight547.60 g/mol
Exact Mass547.25
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccnc(OCCn5cnnc5)c4n3C)c(C)c12
InChIInChI=1S/C27H30FN9O3/c1-16-23(21-8-17-4-5-30-26(25(17)34(21)2)40-7-6-35-14-31-32-15-35)33-37-11-18(9-22(39-3)24(16)37)27(38)36-12-19(28)10-20(29)13-36/h4-5,8-9,11,14-15,19-20H,6-7,10,12-13,29H2,1-3H3/t19-,20-/m1/s1
InChIKeyGRELTELGHHMRIF-WOJBJXKFSA-N
XLogP2.39
TPSA130.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[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]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone?
The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829133) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone.
What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone?
The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccnc(OCCn5cnnc5)c4n3C)c(C)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone?
The InChIKey is GRELTELGHHMRIF-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H30FN9O3/c1-16-23(21-8-17-4-5-30-26(25(17)34(21)2)40-7-6-35-14-31-32-15-35)33-37-11-18(9-22(39-3)24(16)37)27(38)36-12-19(28)10-20(29)13-36/h4-5,8-9,11,14-15,19-20H,6-7,10,12-13,29H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone?
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 547.60 g/mol, XLogP of 2.39, 7 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]-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).