6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C27H27F3N6O3 — CID 85469659

IUPAC6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CCCC3)cc2)n1
InChIInChI=1S/C27H27F3N6O3/c28-27(29,30)18-5-8-22(17(13-18)15-36-11-1-2-12-36)39-19-6-3-16(4-7-19)25-34-21(24(31)37)14-23(35-25)33-20-9-10-32-26(20)38/h3-8,13-14,20H,1-2,9-12,15H2,(H2,31,37)(H,32,38)(H,33,34,35)/t20-/m0/s1
InChIKeyQYBZZWCCGICNRV-FQEVSTJZSA-N
MW540.55 g/mol
LogP3.95
Rot. Bonds8

About 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 85469659) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
PubChem CID85469659
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CCCC3)cc2)n1
InChIInChI=1S/C27H27F3N6O3/c28-27(29,30)18-5-8-22(17(13-18)15-36-11-1-2-12-36)39-19-6-3-16(4-7-19)25-34-21(24(31)37)14-23(35-25)33-20-9-10-32-26(20)38/h3-8,13-14,20H,1-2,9-12,15H2,(H2,31,37)(H,32,38)(H,33,34,35)/t20-/m0/s1
InChIKeyQYBZZWCCGICNRV-FQEVSTJZSA-N
XLogP3.95
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 85469659) is 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CCCC3)cc2)n1.
What is the InChIKey of 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is QYBZZWCCGICNRV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c28-27(29,30)18-5-8-22(17(13-18)15-36-11-1-2-12-36)39-19-6-3-16(4-7-19)25-34-21(24(31)37)14-23(35-25)33-20-9-10-32-26(20)38/h3-8,13-14,20H,1-2,9-12,15H2,(H2,31,37)(H,32,38)(H,33,34,35)/t20-/m0/s1.
What are the key properties of 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 540.55 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 85469659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).