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

C26H23ClF2N6O — CID 165132873

IUPACtrans-(1S,2S)-2-[5-chloro-2-(difluoromethyl)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
InChIInChI=1S/C26H23ClF2N6O/c27-16-4-5-18(25(28)29)19(7-16)20-8-21(20)26(36)34-23-9-22(31-13-32-23)30-10-17-12-35-11-15(14-1-2-14)3-6-24(35)33-17/h3-7,9,11-14,20-21,25H,1-2,8,10H2,(H2,30,31,32,34,36)/t20-,21+/m1/s1
InChIKeyJTUWAIBVDPVYKG-RTWAWAEBSA-N
MW508.96 g/mol
LogP5.95
Rot. Bonds8

About trans-(1S,2S)-2-[5-chloro-2-(difluoromethyl)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-(difluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 165132873) has the molecular formula C26H23ClF2N6O and a molecular weight of 508.96 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-chloro-2-(difluoromethyl)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-(difluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
PubChem CID165132873
Molecular FormulaC26H23ClF2N6O
Molecular Weight508.96 g/mol
Exact Mass508.16
IUPAC Nametrans-(1S,2S)-2-[5-chloro-2-(difluoromethyl)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
InChIInChI=1S/C26H23ClF2N6O/c27-16-4-5-18(25(28)29)19(7-16)20-8-21(20)26(36)34-23-9-22(31-13-32-23)30-10-17-12-35-11-15(14-1-2-14)3-6-24(35)33-17/h3-7,9,11-14,20-21,25H,1-2,8,10H2,(H2,30,31,32,34,36)/t20-,21+/m1/s1
InChIKeyJTUWAIBVDPVYKG-RTWAWAEBSA-N
XLogP5.95
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[5-chloro-2-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (CID 165132873) is trans-(1S,2S)-2-[5-chloro-2-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)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.
What is the InChIKey of trans-(1S,2S)-2-[5-chloro-2-(difluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
The InChIKey is JTUWAIBVDPVYKG-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H23ClF2N6O/c27-16-4-5-18(25(28)29)19(7-16)20-8-21(20)26(36)34-23-9-22(31-13-32-23)30-10-17-12-35-11-15(14-1-2-14)3-6-24(35)33-17/h3-7,9,11-14,20-21,25H,1-2,8,10H2,(H2,30,31,32,34,36)/t20-,21+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[5-chloro-2-(difluoromethyl)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-(difluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 508.96 g/mol, XLogP of 5.95, 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-[5-chloro-2-(difluoromethyl)phenyl]-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165132873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).