trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

C28H32F7N5O2 — CID 166822353

IUPACtrans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(CC1CC(F)(F)C1)N[C@@H](c1ccn2cc([C@@H](NC(=O)[C@@H]3C[C@H]3C(F)(F)F)C3CCC(F)(F)CC3)nc2n1)C1CC1
InChIInChI=1S/C28H32F7N5O2/c29-26(30)6-3-16(4-7-26)23(39-24(42)17-10-18(17)28(33,34)35)20-13-40-8-5-19(36-25(40)37-20)22(15-1-2-15)38-21(41)9-14-11-27(31,32)12-14/h5,8,13-18,22-23H,1-4,6-7,9-12H2,(H,38,41)(H,39,42)/t17-,18-,22-,23+/m1/s1
InChIKeyJFOGMOMVLCBLHO-GGILJOMBSA-N
MW603.58 g/mol
LogP5.91
Rot. Bonds9

About trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 166822353) has the molecular formula C28H32F7N5O2 and a molecular weight of 603.58 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID166822353
Molecular FormulaC28H32F7N5O2
Molecular Weight603.58 g/mol
Exact Mass603.24
IUPAC Nametrans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(CC1CC(F)(F)C1)N[C@@H](c1ccn2cc([C@@H](NC(=O)[C@@H]3C[C@H]3C(F)(F)F)C3CCC(F)(F)CC3)nc2n1)C1CC1
InChIInChI=1S/C28H32F7N5O2/c29-26(30)6-3-16(4-7-26)23(39-24(42)17-10-18(17)28(33,34)35)20-13-40-8-5-19(36-25(40)37-20)22(15-1-2-15)38-21(41)9-14-11-27(31,32)12-14/h5,8,13-18,22-23H,1-4,6-7,9-12H2,(H,38,41)(H,39,42)/t17-,18-,22-,23+/m1/s1
InChIKeyJFOGMOMVLCBLHO-GGILJOMBSA-N
XLogP5.91
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.58
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (CID 166822353) is trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is O=C(CC1CC(F)(F)C1)N[C@@H](c1ccn2cc([C@@H](NC(=O)[C@@H]3C[C@H]3C(F)(F)F)C3CCC(F)(F)CC3)nc2n1)C1CC1.
What is the InChIKey of trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is JFOGMOMVLCBLHO-GGILJOMBSA-N. The full InChI is InChI=1S/C28H32F7N5O2/c29-26(30)6-3-16(4-7-26)23(39-24(42)17-10-18(17)28(33,34)35)20-13-40-8-5-19(36-25(40)37-20)22(15-1-2-15)38-21(41)9-14-11-27(31,32)12-14/h5,8,13-18,22-23H,1-4,6-7,9-12H2,(H,38,41)(H,39,42)/t17-,18-,22-,23+/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 603.58 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 166822353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).