N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide

C27H29ClF2N6O2 — CID 135255558

IUPACN-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)C1
InChIInChI=1S/C27H29ClF2N6O2/c1-2-23(37)36-11-10-20(27(29,30)15-36)25(38)33-16-6-5-7-17(12-16)34-26-32-14-21(28)24(35-26)19-13-31-22-9-4-3-8-18(19)22/h2-4,8-9,13-14,16-17,20,31H,1,5-7,10-12,15H2,(H,33,38)(H,32,34,35)/t16-,17+,20?/m0/s1
InChIKeyYOFIRTJWGMPGNM-QJNHQHDKSA-N
MW543.02 g/mol
LogP4.79
Rot. Bonds6

About N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide

N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 135255558) has the molecular formula C27H29ClF2N6O2 and a molecular weight of 543.02 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide
PubChem CID135255558
Molecular FormulaC27H29ClF2N6O2
Molecular Weight543.02 g/mol
Exact Mass542.20
IUPAC NameN-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)C1
InChIInChI=1S/C27H29ClF2N6O2/c1-2-23(37)36-11-10-20(27(29,30)15-36)25(38)33-16-6-5-7-17(12-16)34-26-32-14-21(28)24(35-26)19-13-31-22-9-4-3-8-18(19)22/h2-4,8-9,13-14,16-17,20,31H,1,5-7,10-12,15H2,(H,33,38)(H,32,34,35)/t16-,17+,20?/m0/s1
InChIKeyYOFIRTJWGMPGNM-QJNHQHDKSA-N
XLogP4.79
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.02
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide (CID 135255558) is N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)C1.
What is the InChIKey of N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide?
The InChIKey is YOFIRTJWGMPGNM-QJNHQHDKSA-N. The full InChI is InChI=1S/C27H29ClF2N6O2/c1-2-23(37)36-11-10-20(27(29,30)15-36)25(38)33-16-6-5-7-17(12-16)34-26-32-14-21(28)24(35-26)19-13-31-22-9-4-3-8-18(19)22/h2-4,8-9,13-14,16-17,20,31H,1,5-7,10-12,15H2,(H,33,38)(H,32,34,35)/t16-,17+,20?/m0/s1.
What are the key properties of N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide?
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 543.02 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluoro-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 135255558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).