4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide

C29H25ClF4N6O3 — CID 123148710

IUPAC4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide
SMILESO=C(CC=CNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C29H25ClF4N6O3/c30-20-14-37-28(39-26(20)19-13-36-23-6-2-1-5-18(19)23)38-16-7-10-40(11-8-16)29(42)35-9-3-4-17(41)15-43-27-24(33)21(31)12-22(32)25(27)34/h1-3,5-6,9,12-14,16,36H,4,7-8,10-11,15H2,(H,35,42)(H,37,38,39)
InChIKeyCKGUNOAOKCKBAK-UHFFFAOYSA-N
MW617.00 g/mol
LogP5.97
Rot. Bonds9

About 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide

4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide (PubChem CID 123148710) has the molecular formula C29H25ClF4N6O3 and a molecular weight of 617.00 g/mol. Its IUPAC name is 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide
PubChem CID123148710
Molecular FormulaC29H25ClF4N6O3
Molecular Weight617.00 g/mol
Exact Mass616.16
IUPAC Name4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide
SMILESO=C(CC=CNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C29H25ClF4N6O3/c30-20-14-37-28(39-26(20)19-13-36-23-6-2-1-5-18(19)23)38-16-7-10-40(11-8-16)29(42)35-9-3-4-17(41)15-43-27-24(33)21(31)12-22(32)25(27)34/h1-3,5-6,9,12-14,16,36H,4,7-8,10-11,15H2,(H,35,42)(H,37,38,39)
InChIKeyCKGUNOAOKCKBAK-UHFFFAOYSA-N
XLogP5.97
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.00
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide?
The IUPAC name of 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide (CID 123148710) is 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide is O=C(CC=CNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide?
The InChIKey is CKGUNOAOKCKBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF4N6O3/c30-20-14-37-28(39-26(20)19-13-36-23-6-2-1-5-18(19)23)38-16-7-10-40(11-8-16)29(42)35-9-3-4-17(41)15-43-27-24(33)21(31)12-22(32)25(27)34/h1-3,5-6,9,12-14,16,36H,4,7-8,10-11,15H2,(H,35,42)(H,37,38,39).
What are the key properties of 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide?
4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide has a molecular weight of 617.00 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-[4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pent-1-enyl]piperidine-1-carboxamide is sourced from PubChem (CID 123148710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).