[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid

C29H32FN5O4S — CID 121284444

IUPAC[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCC[C@@H](Nc2ncc(F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C29H32FN5O4S/c1-29(2,3)35(28(36)37)20-11-9-10-19(16-20)32-27-31-17-24(30)26(33-27)23-18-34(25-15-8-7-14-22(23)25)40(38,39)21-12-5-4-6-13-21/h4-8,12-15,17-20H,9-11,16H2,1-3H3,(H,36,37)(H,31,32,33)/t19-,20+/m1/s1
InChIKeyKMWMBXUZVKXKKC-UXHICEINSA-N
MW565.67 g/mol
LogP5.98
Rot. Bonds6

About [(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid

[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid (PubChem CID 121284444) has the molecular formula C29H32FN5O4S and a molecular weight of 565.67 g/mol. Its IUPAC name is [(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid
PubChem CID121284444
Molecular FormulaC29H32FN5O4S
Molecular Weight565.67 g/mol
Exact Mass565.22
IUPAC Name[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCC[C@@H](Nc2ncc(F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C29H32FN5O4S/c1-29(2,3)35(28(36)37)20-11-9-10-19(16-20)32-27-31-17-24(30)26(33-27)23-18-34(25-15-8-7-14-22(23)25)40(38,39)21-12-5-4-6-13-21/h4-8,12-15,17-20H,9-11,16H2,1-3H3,(H,36,37)(H,31,32,33)/t19-,20+/m1/s1
InChIKeyKMWMBXUZVKXKKC-UXHICEINSA-N
XLogP5.98
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
The IUPAC name of [(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid (CID 121284444) is [(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CCC[C@@H](Nc2ncc(F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of [(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
The InChIKey is KMWMBXUZVKXKKC-UXHICEINSA-N. The full InChI is InChI=1S/C29H32FN5O4S/c1-29(2,3)35(28(36)37)20-11-9-10-19(16-20)32-27-31-17-24(30)26(33-27)23-18-34(25-15-8-7-14-22(23)25)40(38,39)21-12-5-4-6-13-21/h4-8,12-15,17-20H,9-11,16H2,1-3H3,(H,36,37)(H,31,32,33)/t19-,20+/m1/s1.
What are the key properties of [(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid has a molecular weight of 565.67 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 121284444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).