1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one

C35H43FN6O4 — CID 156828857

IUPAC1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4cccc(C5CN(C(=O)C(C)(C)OC)C5)c4n3CC3CC3)c(C)c12
InChIInChI=1S/C35H43FN6O4/c1-20-30(38-42-17-23(12-29(45-4)31(20)42)33(43)39-18-25(36)13-26(37)19-39)28-11-22-7-6-8-27(32(22)41(28)14-21-9-10-21)24-15-40(16-24)34(44)35(2,3)46-5/h6-8,11-12,17,21,24-26H,9-10,13-16,18-19,37H2,1-5H3/t25-,26-/m1/s1
InChIKeyYMKYZWLTPNNGGI-CLJLJLNGSA-N
MW630.77 g/mol
LogP4.55
Rot. Bonds8

About 1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one

1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one (PubChem CID 156828857) has the molecular formula C35H43FN6O4 and a molecular weight of 630.77 g/mol. Its IUPAC name is 1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one
PubChem CID156828857
Molecular FormulaC35H43FN6O4
Molecular Weight630.77 g/mol
Exact Mass630.33
IUPAC Name1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4cccc(C5CN(C(=O)C(C)(C)OC)C5)c4n3CC3CC3)c(C)c12
InChIInChI=1S/C35H43FN6O4/c1-20-30(38-42-17-23(12-29(45-4)31(20)42)33(43)39-18-25(36)13-26(37)19-39)28-11-22-7-6-8-27(32(22)41(28)14-21-9-10-21)24-15-40(16-24)34(44)35(2,3)46-5/h6-8,11-12,17,21,24-26H,9-10,13-16,18-19,37H2,1-5H3/t25-,26-/m1/s1
InChIKeyYMKYZWLTPNNGGI-CLJLJLNGSA-N
XLogP4.55
TPSA107.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.77
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The IUPAC name of 1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one (CID 156828857) is 1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4cccc(C5CN(C(=O)C(C)(C)OC)C5)c4n3CC3CC3)c(C)c12.
What is the InChIKey of 1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The InChIKey is YMKYZWLTPNNGGI-CLJLJLNGSA-N. The full InChI is InChI=1S/C35H43FN6O4/c1-20-30(38-42-17-23(12-29(45-4)31(20)42)33(43)39-18-25(36)13-26(37)19-39)28-11-22-7-6-8-27(32(22)41(28)14-21-9-10-21)24-15-40(16-24)34(44)35(2,3)46-5/h6-8,11-12,17,21,24-26H,9-10,13-16,18-19,37H2,1-5H3/t25-,26-/m1/s1.
What are the key properties of 1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one?
1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one has a molecular weight of 630.77 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 156828857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).