6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide

C27H28F3N7O3 — CID 85470118

IUPAC6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C27H28F3N7O3/c28-27(29,30)18-5-8-23(33-16-18)40-19-6-3-17(4-7-19)24-35-21(26(39)32-11-14-37-12-1-2-13-37)15-22(36-24)34-20-9-10-31-25(20)38/h3-8,15-16,20H,1-2,9-14H2,(H,31,38)(H,32,39)(H,34,35,36)/t20-/m0/s1
InChIKeyVMOULFNSQSWLMP-FQEVSTJZSA-N
MW555.56 g/mol
LogP3.48
Rot. Bonds9

About 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide

6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 85470118) has the molecular formula C27H28F3N7O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
PubChem CID85470118
Molecular FormulaC27H28F3N7O3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC Name6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C27H28F3N7O3/c28-27(29,30)18-5-8-23(33-16-18)40-19-6-3-17(4-7-19)24-35-21(26(39)32-11-14-37-12-1-2-13-37)15-22(36-24)34-20-9-10-31-25(20)38/h3-8,15-16,20H,1-2,9-14H2,(H,31,38)(H,32,39)(H,34,35,36)/t20-/m0/s1
InChIKeyVMOULFNSQSWLMP-FQEVSTJZSA-N
XLogP3.48
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (CID 85470118) is 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is O=C(NCCN1CCCC1)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is VMOULFNSQSWLMP-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28F3N7O3/c28-27(29,30)18-5-8-23(33-16-18)40-19-6-3-17(4-7-19)24-35-21(26(39)32-11-14-37-12-1-2-13-37)15-22(36-24)34-20-9-10-31-25(20)38/h3-8,15-16,20H,1-2,9-14H2,(H,31,38)(H,32,39)(H,34,35,36)/t20-/m0/s1.
What are the key properties of 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 555.56 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 85470118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).