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

C29H27ClFN5O2 — CID 170693960

IUPACtrans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2cn3cc(C4CC4)cc(C4(F)COC4)c3n2)ccn1)[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C29H27ClFN5O2/c30-20-3-1-2-18(8-20)23-11-24(23)28(37)35-26-10-21(6-7-32-26)33-12-22-14-36-13-19(17-4-5-17)9-25(27(36)34-22)29(31)15-38-16-29/h1-3,6-10,13-14,17,23-24H,4-5,11-12,15-16H2,(H2,32,33,35,37)/t23-,24+/m1/s1
InChIKeyDRDXWCAUKRFINN-RPWUZVMVSA-N
MW532.02 g/mol
LogP5.81
Rot. Bonds8

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

trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 170693960) has the molecular formula C29H27ClFN5O2 and a molecular weight of 532.02 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID170693960
Molecular FormulaC29H27ClFN5O2
Molecular Weight532.02 g/mol
Exact Mass531.18
IUPAC Nametrans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2cn3cc(C4CC4)cc(C4(F)COC4)c3n2)ccn1)[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C29H27ClFN5O2/c30-20-3-1-2-18(8-20)23-11-24(23)28(37)35-26-10-21(6-7-32-26)33-12-22-14-36-13-19(17-4-5-17)9-25(27(36)34-22)29(31)15-38-16-29/h1-3,6-10,13-14,17,23-24H,4-5,11-12,15-16H2,(H2,32,33,35,37)/t23-,24+/m1/s1
InChIKeyDRDXWCAUKRFINN-RPWUZVMVSA-N
XLogP5.81
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]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-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide (CID 170693960) is trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide is O=C(Nc1cc(NCc2cn3cc(C4CC4)cc(C4(F)COC4)c3n2)ccn1)[C@H]1C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is DRDXWCAUKRFINN-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H27ClFN5O2/c30-20-3-1-2-18(8-20)23-11-24(23)28(37)35-26-10-21(6-7-32-26)33-12-22-14-36-13-19(17-4-5-17)9-25(27(36)34-22)29(31)15-38-16-29/h1-3,6-10,13-14,17,23-24H,4-5,11-12,15-16H2,(H2,32,33,35,37)/t23-,24+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 532.02 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-chlorophenyl)-N-[4-[[6-cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 170693960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).