trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

C26H22ClF3N6O — CID 165133450

IUPACtrans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ncn1)[C@H]1C[C@@H]1c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C26H22ClF3N6O/c27-16-4-5-21(26(28,29)30)19(7-16)18-8-20(18)25(37)35-23-9-22(32-13-33-23)31-10-17-12-36-11-15(14-1-2-14)3-6-24(36)34-17/h3-7,9,11-14,18,20H,1-2,8,10H2,(H2,31,32,33,35,37)/t18-,20+/m1/s1
InChIKeySVJRUDNKECNSHJ-QUCCMNQESA-N
MW526.95 g/mol
LogP6.03
Rot. Bonds7

About trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 165133450) has the molecular formula C26H22ClF3N6O and a molecular weight of 526.95 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
PubChem CID165133450
Molecular FormulaC26H22ClF3N6O
Molecular Weight526.95 g/mol
Exact Mass526.15
IUPAC Nametrans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ncn1)[C@H]1C[C@@H]1c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C26H22ClF3N6O/c27-16-4-5-21(26(28,29)30)19(7-16)18-8-20(18)25(37)35-23-9-22(32-13-33-23)31-10-17-12-36-11-15(14-1-2-14)3-6-24(36)34-17/h3-7,9,11-14,18,20H,1-2,8,10H2,(H2,31,32,33,35,37)/t18-,20+/m1/s1
InChIKeySVJRUDNKECNSHJ-QUCCMNQESA-N
XLogP6.03
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.95
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (CID 165133450) is trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is O=C(Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ncn1)[C@H]1C[C@@H]1c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
The InChIKey is SVJRUDNKECNSHJ-QUCCMNQESA-N. The full InChI is InChI=1S/C26H22ClF3N6O/c27-16-4-5-21(26(28,29)30)19(7-16)18-8-20(18)25(37)35-23-9-22(32-13-33-23)31-10-17-12-36-11-15(14-1-2-14)3-6-24(36)34-17/h3-7,9,11-14,18,20H,1-2,8,10H2,(H2,31,32,33,35,37)/t18-,20+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 526.95 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-chloro-2-(trifluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165133450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).