3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide

C28H29FN8O3S — CID 145216823

IUPAC3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide
SMILESNC(=O)c1cc(NC(=O)NC2CCCCC2)ccc1Sc1cnc(N)c(C(=O)NCc2c[nH]c3ccc(F)cc23)n1
InChIInChI=1S/C28H29FN8O3S/c29-16-6-8-21-19(10-16)15(12-32-21)13-34-27(39)24-25(30)33-14-23(37-24)41-22-9-7-18(11-20(22)26(31)38)36-28(40)35-17-4-2-1-3-5-17/h6-12,14,17,32H,1-5,13H2,(H2,30,33)(H2,31,38)(H,34,39)(H2,35,36,40)
InChIKeyHWWICCKNYPQCRR-UHFFFAOYSA-N
MW576.66 g/mol
LogP4.31
Rot. Bonds8

About 3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide

3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide (PubChem CID 145216823) has the molecular formula C28H29FN8O3S and a molecular weight of 576.66 g/mol. Its IUPAC name is 3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide
PubChem CID145216823
Molecular FormulaC28H29FN8O3S
Molecular Weight576.66 g/mol
Exact Mass576.21
IUPAC Name3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide
SMILESNC(=O)c1cc(NC(=O)NC2CCCCC2)ccc1Sc1cnc(N)c(C(=O)NCc2c[nH]c3ccc(F)cc23)n1
InChIInChI=1S/C28H29FN8O3S/c29-16-6-8-21-19(10-16)15(12-32-21)13-34-27(39)24-25(30)33-14-23(37-24)41-22-9-7-18(11-20(22)26(31)38)36-28(40)35-17-4-2-1-3-5-17/h6-12,14,17,32H,1-5,13H2,(H2,30,33)(H2,31,38)(H,34,39)(H2,35,36,40)
InChIKeyHWWICCKNYPQCRR-UHFFFAOYSA-N
XLogP4.31
TPSA180.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 54.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide (CID 145216823) is 3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide is NC(=O)c1cc(NC(=O)NC2CCCCC2)ccc1Sc1cnc(N)c(C(=O)NCc2c[nH]c3ccc(F)cc23)n1.
What is the InChIKey of 3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide?
The InChIKey is HWWICCKNYPQCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O3S/c29-16-6-8-21-19(10-16)15(12-32-21)13-34-27(39)24-25(30)33-14-23(37-24)41-22-9-7-18(11-20(22)26(31)38)36-28(40)35-17-4-2-1-3-5-17/h6-12,14,17,32H,1-5,13H2,(H2,30,33)(H2,31,38)(H,34,39)(H2,35,36,40).
What are the key properties of 3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide?
3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 4.31, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 145216823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).