N-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide

C27H28F3N5O4S — CID 165414701

IUPACN-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide
SMILESCc1[nH]cnc1C(=O)N(c1cc(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)ccn1)C(C)C(F)(F)F
InChIInChI=1S/C27H28F3N5O4S/c1-14-24(33-13-32-14)26(37)35(16(3)27(28,29)30)22-11-18(7-8-31-22)19-9-20-12-34(15(2)17-5-6-17)25(36)23(20)21(10-19)40(4,38)39/h7-11,13,15-17H,5-6,12H2,1-4H3,(H,32,33)/t15-,16?/m0/s1
InChIKeyKBDIYSYSJYQOMM-VYRBHSGPSA-N
MW575.61 g/mol
LogP4.54
Rot. Bonds7

About N-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide

N-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide (PubChem CID 165414701) has the molecular formula C27H28F3N5O4S and a molecular weight of 575.61 g/mol. Its IUPAC name is N-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide
PubChem CID165414701
Molecular FormulaC27H28F3N5O4S
Molecular Weight575.61 g/mol
Exact Mass575.18
IUPAC NameN-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide
SMILESCc1[nH]cnc1C(=O)N(c1cc(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)ccn1)C(C)C(F)(F)F
InChIInChI=1S/C27H28F3N5O4S/c1-14-24(33-13-32-14)26(37)35(16(3)27(28,29)30)22-11-18(7-8-31-22)19-9-20-12-34(15(2)17-5-6-17)25(36)23(20)21(10-19)40(4,38)39/h7-11,13,15-17H,5-6,12H2,1-4H3,(H,32,33)/t15-,16?/m0/s1
InChIKeyKBDIYSYSJYQOMM-VYRBHSGPSA-N
XLogP4.54
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide?
The IUPAC name of N-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide (CID 165414701) is N-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide is Cc1[nH]cnc1C(=O)N(c1cc(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)ccn1)C(C)C(F)(F)F.
What is the InChIKey of N-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide?
The InChIKey is KBDIYSYSJYQOMM-VYRBHSGPSA-N. The full InChI is InChI=1S/C27H28F3N5O4S/c1-14-24(33-13-32-14)26(37)35(16(3)27(28,29)30)22-11-18(7-8-31-22)19-9-20-12-34(15(2)17-5-6-17)25(36)23(20)21(10-19)40(4,38)39/h7-11,13,15-17H,5-6,12H2,1-4H3,(H,32,33)/t15-,16?/m0/s1.
What are the key properties of N-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide?
N-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide has a molecular weight of 575.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-4-carboxamide is sourced from PubChem (CID 165414701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).