[(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine

C20H21ClF3N5 — CID 165408208

IUPAC[(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CCN(c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ncc2C2=CCNC2)C1
InChIInChI=1S/C20H21ClF3N5/c21-17-2-1-13(7-16(17)20(22,23)24)18-27-10-15(14-3-5-26-9-14)19(28-18)29-6-4-12(8-25)11-29/h1-3,7,10,12,26H,4-6,8-9,11,25H2/t12-/m0/s1
InChIKeyGQJHKYGOIOJMSY-LBPRGKRZSA-N
MW423.87 g/mol
LogP3.59
Rot. Bonds4

About [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine

[(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine (PubChem CID 165408208) has the molecular formula C20H21ClF3N5 and a molecular weight of 423.87 g/mol. Its IUPAC name is [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine
PubChem CID165408208
Molecular FormulaC20H21ClF3N5
Molecular Weight423.87 g/mol
Exact Mass423.14
IUPAC Name[(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CCN(c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ncc2C2=CCNC2)C1
InChIInChI=1S/C20H21ClF3N5/c21-17-2-1-13(7-16(17)20(22,23)24)18-27-10-15(14-3-5-26-9-14)19(28-18)29-6-4-12(8-25)11-29/h1-3,7,10,12,26H,4-6,8-9,11,25H2/t12-/m0/s1
InChIKeyGQJHKYGOIOJMSY-LBPRGKRZSA-N
XLogP3.59
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine (CID 165408208) is [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine is NC[C@@H]1CCN(c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ncc2C2=CCNC2)C1.
What is the InChIKey of [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine?
The InChIKey is GQJHKYGOIOJMSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClF3N5/c21-17-2-1-13(7-16(17)20(22,23)24)18-27-10-15(14-3-5-26-9-14)19(28-18)29-6-4-12(8-25)11-29/h1-3,7,10,12,26H,4-6,8-9,11,25H2/t12-/m0/s1.
What are the key properties of [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine?
[(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine has a molecular weight of 423.87 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 165408208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).