3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide

C26H27ClF2N6O — CID 163209620

IUPAC3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(N3CCCC3c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C26H27ClF2N6O/c27-22-15-31-26(33-20-5-1-4-16(12-20)25(36)32-21-6-2-8-30-14-21)34-24(22)35-9-3-7-23(35)17-10-18(28)13-19(29)11-17/h1,4-5,10-13,15,21,23,30H,2-3,6-9,14H2,(H,32,36)(H,31,33,34)
InChIKeyFUJYABBQAPZNMJ-UHFFFAOYSA-N
MW512.99 g/mol
LogP4.98
Rot. Bonds6

About 3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide

3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (PubChem CID 163209620) has the molecular formula C26H27ClF2N6O and a molecular weight of 512.99 g/mol. Its IUPAC name is 3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
PubChem CID163209620
Molecular FormulaC26H27ClF2N6O
Molecular Weight512.99 g/mol
Exact Mass512.19
IUPAC Name3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(N3CCCC3c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C26H27ClF2N6O/c27-22-15-31-26(33-20-5-1-4-16(12-20)25(36)32-21-6-2-8-30-14-21)34-24(22)35-9-3-7-23(35)17-10-18(28)13-19(29)11-17/h1,4-5,10-13,15,21,23,30H,2-3,6-9,14H2,(H,32,36)(H,31,33,34)
InChIKeyFUJYABBQAPZNMJ-UHFFFAOYSA-N
XLogP4.98
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.99
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The IUPAC name of 3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (CID 163209620) is 3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.
What is the SMILES notation for 3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The canonical SMILES for 3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(N3CCCC3c3cc(F)cc(F)c3)n2)c1.
What is the InChIKey of 3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The InChIKey is FUJYABBQAPZNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N6O/c27-22-15-31-26(33-20-5-1-4-16(12-20)25(36)32-21-6-2-8-30-14-21)34-24(22)35-9-3-7-23(35)17-10-18(28)13-19(29)11-17/h1,4-5,10-13,15,21,23,30H,2-3,6-9,14H2,(H,32,36)(H,31,33,34).
What are the key properties of 3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide has a molecular weight of 512.99 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 163209620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).