N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide

C36H39FN6O3 — CID 156828859

IUPACN-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5cccc(CNC(C)=O)c5)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C36H39FN6O3/c1-21-34(40-43-18-28(14-33(46-3)35(21)43)36(45)41-19-29(37)15-30(38)20-41)32-13-27-10-9-26(12-31(27)42(32)17-23-7-8-23)25-6-4-5-24(11-25)16-39-22(2)44/h4-6,9-14,18,23,29-30H,7-8,15-17,19-20,38H2,1-3H3,(H,39,44)/t29-,30-/m1/s1
InChIKeyYZPQKKHPQOAFMD-LOYHVIPDSA-N
MW622.75 g/mol
LogP5.50
Rot. Bonds8

About N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide

N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide (PubChem CID 156828859) has the molecular formula C36H39FN6O3 and a molecular weight of 622.75 g/mol. Its IUPAC name is N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide
PubChem CID156828859
Molecular FormulaC36H39FN6O3
Molecular Weight622.75 g/mol
Exact Mass622.31
IUPAC NameN-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5cccc(CNC(C)=O)c5)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C36H39FN6O3/c1-21-34(40-43-18-28(14-33(46-3)35(21)43)36(45)41-19-29(37)15-30(38)20-41)32-13-27-10-9-26(12-31(27)42(32)17-23-7-8-23)25-6-4-5-24(11-25)16-39-22(2)44/h4-6,9-14,18,23,29-30H,7-8,15-17,19-20,38H2,1-3H3,(H,39,44)/t29-,30-/m1/s1
InChIKeyYZPQKKHPQOAFMD-LOYHVIPDSA-N
XLogP5.50
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide (CID 156828859) is N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5cccc(CNC(C)=O)c5)cc4n3CC3CC3)c(C)c12.
What is the InChIKey of N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide?
The InChIKey is YZPQKKHPQOAFMD-LOYHVIPDSA-N. The full InChI is InChI=1S/C36H39FN6O3/c1-21-34(40-43-18-28(14-33(46-3)35(21)43)36(45)41-19-29(37)15-30(38)20-41)32-13-27-10-9-26(12-31(27)42(32)17-23-7-8-23)25-6-4-5-24(11-25)16-39-22(2)44/h4-6,9-14,18,23,29-30H,7-8,15-17,19-20,38H2,1-3H3,(H,39,44)/t29-,30-/m1/s1.
What are the key properties of N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide?
N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide has a molecular weight of 622.75 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 156828859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).