N-[5-[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]-2-pyridinyl]acetamide

C34H36FN7O3 — CID 156829431

IUPACN-[5-[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]-2-pyridinyl]acetamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5ccc(NC(C)=O)nc5)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C34H36FN7O3/c1-19-32(39-42-16-25(12-30(45-3)33(19)42)34(44)40-17-26(35)13-27(36)18-40)29-11-23-7-6-22(10-28(23)41(29)15-21-4-5-21)24-8-9-31(37-14-24)38-20(2)43/h6-12,14,16,21,26-27H,4-5,13,15,17-18,36H2,1-3H3,(H,37,38,43)/t26-,27-/m1/s1
InChIKeyXBHJVDYHKUCCIM-KAYWLYCHSA-N
MW609.71 g/mol
LogP5.21
Rot. Bonds7

About N-[5-[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]-2-pyridinyl]acetamide

N-[5-[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]-2-pyridinyl]acetamide (PubChem CID 156829431) has the molecular formula C34H36FN7O3 and a molecular weight of 609.71 g/mol. Its IUPAC name is N-[5-[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]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[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]-2-pyridinyl]acetamide
PubChem CID156829431
Molecular FormulaC34H36FN7O3
Molecular Weight609.71 g/mol
Exact Mass609.29
IUPAC NameN-[5-[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]-2-pyridinyl]acetamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5ccc(NC(C)=O)nc5)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C34H36FN7O3/c1-19-32(39-42-16-25(12-30(45-3)33(19)42)34(44)40-17-26(35)13-27(36)18-40)29-11-23-7-6-22(10-28(23)41(29)15-21-4-5-21)24-8-9-31(37-14-24)38-20(2)43/h6-12,14,16,21,26-27H,4-5,13,15,17-18,36H2,1-3H3,(H,37,38,43)/t26-,27-/m1/s1
InChIKeyXBHJVDYHKUCCIM-KAYWLYCHSA-N
XLogP5.21
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[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]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[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]-2-pyridinyl]acetamide (CID 156829431) is N-[5-[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]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[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]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[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]-2-pyridinyl]acetamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5ccc(NC(C)=O)nc5)cc4n3CC3CC3)c(C)c12.
What is the InChIKey of N-[5-[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]-2-pyridinyl]acetamide?
The InChIKey is XBHJVDYHKUCCIM-KAYWLYCHSA-N. The full InChI is InChI=1S/C34H36FN7O3/c1-19-32(39-42-16-25(12-30(45-3)33(19)42)34(44)40-17-26(35)13-27(36)18-40)29-11-23-7-6-22(10-28(23)41(29)15-21-4-5-21)24-8-9-31(37-14-24)38-20(2)43/h6-12,14,16,21,26-27H,4-5,13,15,17-18,36H2,1-3H3,(H,37,38,43)/t26-,27-/m1/s1.
What are the key properties of N-[5-[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]-2-pyridinyl]acetamide?
N-[5-[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]-2-pyridinyl]acetamide has a molecular weight of 609.71 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[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]-2-pyridinyl]acetamide is sourced from PubChem (CID 156829431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).