(2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

C26H24FN5O4S — CID 122686125

IUPAC(2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2cnc(C3CC3)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H24FN5O4S/c27-20-5-6-23-18(11-20)12-24(36-23)37(34,35)32-9-1-2-22(32)26(33)31-13-16-7-8-28-21(10-16)19-14-29-25(30-15-19)17-3-4-17/h5-8,10-12,14-15,17,22H,1-4,9,13H2,(H,31,33)/t22-/m0/s1
InChIKeyNQNOQYOTAIWTLX-QFIPXVFZSA-N
MW521.57 g/mol
LogP3.77
Rot. Bonds7

About (2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 122686125) has the molecular formula C26H24FN5O4S and a molecular weight of 521.57 g/mol. Its IUPAC name is (2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID122686125
Molecular FormulaC26H24FN5O4S
Molecular Weight521.57 g/mol
Exact Mass521.15
IUPAC Name(2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2cnc(C3CC3)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H24FN5O4S/c27-20-5-6-23-18(11-20)12-24(36-23)37(34,35)32-9-1-2-22(32)26(33)31-13-16-7-8-28-21(10-16)19-14-29-25(30-15-19)17-3-4-17/h5-8,10-12,14-15,17,22H,1-4,9,13H2,(H,31,33)/t22-/m0/s1
InChIKeyNQNOQYOTAIWTLX-QFIPXVFZSA-N
XLogP3.77
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 122686125) is (2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2cnc(C3CC3)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of (2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is NQNOQYOTAIWTLX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24FN5O4S/c27-20-5-6-23-18(11-20)12-24(36-23)37(34,35)32-9-1-2-22(32)26(33)31-13-16-7-8-28-21(10-16)19-14-29-25(30-15-19)17-3-4-17/h5-8,10-12,14-15,17,22H,1-4,9,13H2,(H,31,33)/t22-/m0/s1.
What are the key properties of (2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(2-cyclopropylpyrimidin-5-yl)-4-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122686125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).