[4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol

C27H26ClF3N4O2 — CID 154702341

IUPAC[4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C(F)(F)F)cc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C27H26ClF3N4O2/c1-37-25-10-18(16-36)22(12-23(25)28)24-15-35-9-7-21(11-26(35)33-24)34-8-6-20(14-34)32-13-17-2-4-19(5-3-17)27(29,30)31/h2-5,7,9-12,15,20,32,36H,6,8,13-14,16H2,1H3/t20-/m0/s1
InChIKeyXFPCYMHRTSZDQV-FQEVSTJZSA-N
MW530.98 g/mol
LogP5.54
Rot. Bonds7

About [4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol

[4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol (PubChem CID 154702341) has the molecular formula C27H26ClF3N4O2 and a molecular weight of 530.98 g/mol. Its IUPAC name is [4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol
PubChem CID154702341
Molecular FormulaC27H26ClF3N4O2
Molecular Weight530.98 g/mol
Exact Mass530.17
IUPAC Name[4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C(F)(F)F)cc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C27H26ClF3N4O2/c1-37-25-10-18(16-36)22(12-23(25)28)24-15-35-9-7-21(11-26(35)33-24)34-8-6-20(14-34)32-13-17-2-4-19(5-3-17)27(29,30)31/h2-5,7,9-12,15,20,32,36H,6,8,13-14,16H2,1H3/t20-/m0/s1
InChIKeyXFPCYMHRTSZDQV-FQEVSTJZSA-N
XLogP5.54
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.98
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol?
The IUPAC name of [4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol (CID 154702341) is [4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol.
What is the SMILES notation for [4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol?
The canonical SMILES for [4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol is COc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C(F)(F)F)cc5)C4)cc3n2)cc1Cl.
What is the InChIKey of [4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol?
The InChIKey is XFPCYMHRTSZDQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26ClF3N4O2/c1-37-25-10-18(16-36)22(12-23(25)28)24-15-35-9-7-21(11-26(35)33-24)34-8-6-20(14-34)32-13-17-2-4-19(5-3-17)27(29,30)31/h2-5,7,9-12,15,20,32,36H,6,8,13-14,16H2,1H3/t20-/m0/s1.
What are the key properties of [4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol?
[4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol has a molecular weight of 530.98 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-methoxy-2-[7-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol is sourced from PubChem (CID 154702341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).