trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

C28H26ClFN6O2 — CID 165132379

IUPACtrans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2cn3cc(C4CC4)cc(C4(F)COC4)c3n2)ncn1)[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C28H26ClFN6O2/c29-19-3-1-2-17(6-19)21-8-22(21)27(37)35-25-9-24(32-15-33-25)31-10-20-12-36-11-18(16-4-5-16)7-23(26(36)34-20)28(30)13-38-14-28/h1-3,6-7,9,11-12,15-16,21-22H,4-5,8,10,13-14H2,(H2,31,32,33,35,37)/t21-,22+/m1/s1
InChIKeyHSRZDAZSTFMQEB-YADHBBJMSA-N
MW533.01 g/mol
LogP5.20
Rot. Bonds8

About trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 165132379) has the molecular formula C28H26ClFN6O2 and a molecular weight of 533.01 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
PubChem CID165132379
Molecular FormulaC28H26ClFN6O2
Molecular Weight533.01 g/mol
Exact Mass532.18
IUPAC Nametrans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2cn3cc(C4CC4)cc(C4(F)COC4)c3n2)ncn1)[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C28H26ClFN6O2/c29-19-3-1-2-17(6-19)21-8-22(21)27(37)35-25-9-24(32-15-33-25)31-10-20-12-36-11-18(16-4-5-16)7-23(26(36)34-20)28(30)13-38-14-28/h1-3,6-7,9,11-12,15-16,21-22H,4-5,8,10,13-14H2,(H2,31,32,33,35,37)/t21-,22+/m1/s1
InChIKeyHSRZDAZSTFMQEB-YADHBBJMSA-N
XLogP5.20
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[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-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (CID 165132379) is trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is O=C(Nc1cc(NCc2cn3cc(C4CC4)cc(C4(F)COC4)c3n2)ncn1)[C@H]1C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
The InChIKey is HSRZDAZSTFMQEB-YADHBBJMSA-N. The full InChI is InChI=1S/C28H26ClFN6O2/c29-19-3-1-2-17(6-19)21-8-22(21)27(37)35-25-9-24(32-15-33-25)31-10-20-12-36-11-18(16-4-5-16)7-23(26(36)34-20)28(30)13-38-14-28/h1-3,6-7,9,11-12,15-16,21-22H,4-5,8,10,13-14H2,(H2,31,32,33,35,37)/t21-,22+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 533.01 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165132379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).