N-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide

C23H21ClF3N5O — CID 71200337

IUPACN-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C1
InChIInChI=1S/C23H21ClF3N5O/c1-2-20(33)30-16-8-10-32(13-16)19-12-29-21(14-3-5-15(6-4-14)23(25,26)27)22(31-19)17-7-9-28-11-18(17)24/h3-7,9,11-12,16H,2,8,10,13H2,1H3,(H,30,33)/t16-/m0/s1
InChIKeyRPWPGIMLXRRKJX-INIZCTEOSA-N
MW475.90 g/mol
LogP4.98
Rot. Bonds5

About N-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide

N-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide (PubChem CID 71200337) has the molecular formula C23H21ClF3N5O and a molecular weight of 475.90 g/mol. Its IUPAC name is N-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide
PubChem CID71200337
Molecular FormulaC23H21ClF3N5O
Molecular Weight475.90 g/mol
Exact Mass475.14
IUPAC NameN-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C1
InChIInChI=1S/C23H21ClF3N5O/c1-2-20(33)30-16-8-10-32(13-16)19-12-29-21(14-3-5-15(6-4-14)23(25,26)27)22(31-19)17-7-9-28-11-18(17)24/h3-7,9,11-12,16H,2,8,10,13H2,1H3,(H,30,33)/t16-/m0/s1
InChIKeyRPWPGIMLXRRKJX-INIZCTEOSA-N
XLogP4.98
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide?
The IUPAC name of N-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide (CID 71200337) is N-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for N-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide is CCC(=O)N[C@H]1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C1.
What is the InChIKey of N-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide?
The InChIKey is RPWPGIMLXRRKJX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21ClF3N5O/c1-2-20(33)30-16-8-10-32(13-16)19-12-29-21(14-3-5-15(6-4-14)23(25,26)27)22(31-19)17-7-9-28-11-18(17)24/h3-7,9,11-12,16H,2,8,10,13H2,1H3,(H,30,33)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide?
N-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide has a molecular weight of 475.90 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 71200337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).