trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

C26H27ClF3N5O3 — CID 164625822

About trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 164625822) has the molecular formula C26H27ClF3N5O3 and a molecular weight of 549.98 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 164625822
• Molecular Formula: C26H27ClF3N5O3
• Molecular Weight: 549.98 g/mol
• Exact Mass: 549.18
• IUPAC Name: trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
• SMILES: CC1(C)CC(=O)N([C@H](c2cncc(Cl)c2)[C@@H]2C[C@H]2C(=O)N[C@H]2C[C@H](C(F)(F)F)Oc3ccccc32)C(N)=N1
• InChI: InChI=1S/C26H27ClF3N5O3/c1-25(2)10-21(36)35(24(31)34-25)22(13-7-14(27)12-32-11-13)16-8-17(16)23(37)33-18-9-20(26(28,29)30)38-19-6-4-3-5-15(18)19/h3-7,11-12,16-18,20,22H,8-10H2,1-2H3,(H2,31,34)(H,33,37)/t16-,17-,18+,20-,22-/m1/s1
• InChIKey: RTEBIORCXQCTNE-FHZCGSGISA-N
• XLogP: 4.31
• TPSA: 109.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.98
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (CID 164625822) is trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is CC1(C)CC(=O)N([C@H](c2cncc(Cl)c2)[C@@H]2C[C@H]2C(=O)N[C@H]2C[C@H](C(F)(F)F)Oc3ccccc32)C(N)=N1.

What is the InChIKey of trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?

The InChIKey is RTEBIORCXQCTNE-FHZCGSGISA-N. The full InChI is InChI=1S/C26H27ClF3N5O3/c1-25(2)10-21(36)35(24(31)34-25)22(13-7-14(27)12-32-11-13)16-8-17(16)23(37)33-18-9-20(26(28,29)30)38-19-6-4-3-5-15(18)19/h3-7,11-12,16-18,20,22H,8-10H2,1-2H3,(H2,31,34)(H,33,37)/t16-,17-,18+,20-,22-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?

trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 549.98 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-chloro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164625822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).