2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide

C29H32F3N5O2 — CID 57344307

IUPAC2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
SMILESNC(=O)C(NC1CCC(c2c[nH]c3ccncc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C29H32F3N5O2/c30-23-13-17(14-24(31)27(23)32)1-6-26(38)37-11-8-19(9-12-37)28(29(33)39)36-20-4-2-18(3-5-20)21-16-35-25-7-10-34-15-22(21)25/h1,6-7,10,13-16,18-20,28,35-36H,2-5,8-9,11-12H2,(H2,33,39)/b6-1+
InChIKeyMDFSYIMIGYFWGI-LZCJLJQNSA-N
MW539.60 g/mol
LogP4.40
Rot. Bonds7

About 2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide

2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide (PubChem CID 57344307) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
PubChem CID57344307
Molecular FormulaC29H32F3N5O2
Molecular Weight539.60 g/mol
Exact Mass539.25
IUPAC Name2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
SMILESNC(=O)C(NC1CCC(c2c[nH]c3ccncc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C29H32F3N5O2/c30-23-13-17(14-24(31)27(23)32)1-6-26(38)37-11-8-19(9-12-37)28(29(33)39)36-20-4-2-18(3-5-20)21-16-35-25-7-10-34-15-22(21)25/h1,6-7,10,13-16,18-20,28,35-36H,2-5,8-9,11-12H2,(H2,33,39)/b6-1+
InChIKeyMDFSYIMIGYFWGI-LZCJLJQNSA-N
XLogP4.40
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide (CID 57344307) is 2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide is NC(=O)C(NC1CCC(c2c[nH]c3ccncc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The InChIKey is MDFSYIMIGYFWGI-LZCJLJQNSA-N. The full InChI is InChI=1S/C29H32F3N5O2/c30-23-13-17(14-24(31)27(23)32)1-6-26(38)37-11-8-19(9-12-37)28(29(33)39)36-20-4-2-18(3-5-20)21-16-35-25-7-10-34-15-22(21)25/h1,6-7,10,13-16,18-20,28,35-36H,2-5,8-9,11-12H2,(H2,33,39)/b6-1+.
What are the key properties of 2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide has a molecular weight of 539.60 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 57344307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).