[1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide

C29H28F3N9O — CID 178148021

IUPAC[1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide
SMILESN#CNC1CCN(C(=O)N2CCC(c3ccc(-n4c(-c5cccnc5N)nc5ccc(C(F)(F)F)nc54)cc3)C2)CC1
InChIInChI=1S/C29H28F3N9O/c30-29(31,32)24-8-7-23-27(38-24)41(26(37-23)22-2-1-12-35-25(22)34)21-5-3-18(4-6-21)19-9-13-40(16-19)28(42)39-14-10-20(11-15-39)36-17-33/h1-8,12,19-20,36H,9-11,13-16H2,(H2,34,35)
InChIKeyMVBASUSDQKHCLU-UHFFFAOYSA-N
MW575.60 g/mol
LogP4.53
Rot. Bonds4

About [1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide

[1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide (PubChem CID 178148021) has the molecular formula C29H28F3N9O and a molecular weight of 575.60 g/mol. Its IUPAC name is [1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide.

Molecular Properties

Compound Name[1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide
PubChem CID178148021
Molecular FormulaC29H28F3N9O
Molecular Weight575.60 g/mol
Exact Mass575.24
IUPAC Name[1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide
SMILESN#CNC1CCN(C(=O)N2CCC(c3ccc(-n4c(-c5cccnc5N)nc5ccc(C(F)(F)F)nc54)cc3)C2)CC1
InChIInChI=1S/C29H28F3N9O/c30-29(31,32)24-8-7-23-27(38-24)41(26(37-23)22-2-1-12-35-25(22)34)21-5-3-18(4-6-21)19-9-13-40(16-19)28(42)39-14-10-20(11-15-39)36-17-33/h1-8,12,19-20,36H,9-11,13-16H2,(H2,34,35)
InChIKeyMVBASUSDQKHCLU-UHFFFAOYSA-N
XLogP4.53
TPSA128.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.60
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide?
The IUPAC name of [1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide (CID 178148021) is [1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide.
What is the SMILES notation for [1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide?
The canonical SMILES for [1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide is N#CNC1CCN(C(=O)N2CCC(c3ccc(-n4c(-c5cccnc5N)nc5ccc(C(F)(F)F)nc54)cc3)C2)CC1.
What is the InChIKey of [1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide?
The InChIKey is MVBASUSDQKHCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N9O/c30-29(31,32)24-8-7-23-27(38-24)41(26(37-23)22-2-1-12-35-25(22)34)21-5-3-18(4-6-21)19-9-13-40(16-19)28(42)39-14-10-20(11-15-39)36-17-33/h1-8,12,19-20,36H,9-11,13-16H2,(H2,34,35).
What are the key properties of [1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide?
[1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide has a molecular weight of 575.60 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-4-yl]cyanamide is sourced from PubChem (CID 178148021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).