4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide

C34H35F2N7O3 — CID 156829696

IUPAC4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5cc(F)c(C(N)=O)cc5C)nc4n3CC3CC3)c(C)c12
InChIInChI=1S/C34H35F2N7O3/c1-17-8-25(32(38)44)26(36)12-24(17)27-7-6-20-9-28(42(33(20)39-27)13-19-4-5-19)30-18(2)31-29(46-3)10-21(14-43(31)40-30)34(45)41-15-22(35)11-23(37)16-41/h6-10,12,14,19,22-23H,4-5,11,13,15-16,37H2,1-3H3,(H2,38,44)/t22-,23-/m1/s1
InChIKeyNLUKINQSKLDEHF-DHIUTWEWSA-N
MW627.70 g/mol
LogP4.80
Rot. Bonds7

About 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide

4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide (PubChem CID 156829696) has the molecular formula C34H35F2N7O3 and a molecular weight of 627.70 g/mol. Its IUPAC name is 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound Name4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide
PubChem CID156829696
Molecular FormulaC34H35F2N7O3
Molecular Weight627.70 g/mol
Exact Mass627.28
IUPAC Name4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5cc(F)c(C(N)=O)cc5C)nc4n3CC3CC3)c(C)c12
InChIInChI=1S/C34H35F2N7O3/c1-17-8-25(32(38)44)26(36)12-24(17)27-7-6-20-9-28(42(33(20)39-27)13-19-4-5-19)30-18(2)31-29(46-3)10-21(14-43(31)40-30)34(45)41-15-22(35)11-23(37)16-41/h6-10,12,14,19,22-23H,4-5,11,13,15-16,37H2,1-3H3,(H2,38,44)/t22-,23-/m1/s1
InChIKeyNLUKINQSKLDEHF-DHIUTWEWSA-N
XLogP4.80
TPSA133.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.70
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
The IUPAC name of 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide (CID 156829696) is 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
The canonical SMILES for 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5cc(F)c(C(N)=O)cc5C)nc4n3CC3CC3)c(C)c12.
What is the InChIKey of 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
The InChIKey is NLUKINQSKLDEHF-DHIUTWEWSA-N. The full InChI is InChI=1S/C34H35F2N7O3/c1-17-8-25(32(38)44)26(36)12-24(17)27-7-6-20-9-28(42(33(20)39-27)13-19-4-5-19)30-18(2)31-29(46-3)10-21(14-43(31)40-30)34(45)41-15-22(35)11-23(37)16-41/h6-10,12,14,19,22-23H,4-5,11,13,15-16,37H2,1-3H3,(H2,38,44)/t22-,23-/m1/s1.
What are the key properties of 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide has a molecular weight of 627.70 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 156829696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).