(1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide

C26H25F3N6O4S — CID 146386055

IUPAC(1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
SMILESCC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cn2)C2CC2)nc1
InChIInChI=1S/C26H25F3N6O4S/c1-15(36)34-13-16-9-21(40(2,38)39)7-8-22(16)23(34)24(37)33-19-11-31-25(32-12-19)35(20-5-6-20)14-18-4-3-17(10-30-18)26(27,28)29/h3-4,7-12,20,23H,5-6,13-14H2,1-2H3,(H,33,37)/t23-/m1/s1
InChIKeyMRUWCDZELLJKNX-HSZRJFAPSA-N
MW574.59 g/mol
LogP3.50
Rot. Bonds7

About (1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide

(1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 146386055) has the molecular formula C26H25F3N6O4S and a molecular weight of 574.59 g/mol. Its IUPAC name is (1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
PubChem CID146386055
Molecular FormulaC26H25F3N6O4S
Molecular Weight574.59 g/mol
Exact Mass574.16
IUPAC Name(1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
SMILESCC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cn2)C2CC2)nc1
InChIInChI=1S/C26H25F3N6O4S/c1-15(36)34-13-16-9-21(40(2,38)39)7-8-22(16)23(34)24(37)33-19-11-31-25(32-12-19)35(20-5-6-20)14-18-4-3-17(10-30-18)26(27,28)29/h3-4,7-12,20,23H,5-6,13-14H2,1-2H3,(H,33,37)/t23-/m1/s1
InChIKeyMRUWCDZELLJKNX-HSZRJFAPSA-N
XLogP3.50
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of (1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (CID 146386055) is (1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for (1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for (1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cn2)C2CC2)nc1.
What is the InChIKey of (1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is MRUWCDZELLJKNX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25F3N6O4S/c1-15(36)34-13-16-9-21(40(2,38)39)7-8-22(16)23(34)24(37)33-19-11-31-25(32-12-19)35(20-5-6-20)14-18-4-3-17(10-30-18)26(27,28)29/h3-4,7-12,20,23H,5-6,13-14H2,1-2H3,(H,33,37)/t23-/m1/s1.
What are the key properties of (1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
(1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 574.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 146386055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).