N-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H23IN6O2 — CID 89426262

IUPACN-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H]4CCC[C@H](O)C4)c3n2)c2ccc(CI)cc21
InChIInChI=1S/C22H23IN6O2/c1-29-18-7-12(9-23)5-6-15(18)19(28-29)17-11-25-21-20(27-17)16(10-24-21)22(31)26-13-3-2-4-14(30)8-13/h5-7,10-11,13-14,30H,2-4,8-9H2,1H3,(H,24,25)(H,26,31)/t13-,14+/m1/s1
InChIKeyIIHBEVBHJNIWKQ-KGLIPLIRSA-N
MW530.37 g/mol
LogP3.48
Rot. Bonds4

About N-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 89426262) has the molecular formula C22H23IN6O2 and a molecular weight of 530.37 g/mol. Its IUPAC name is N-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID89426262
Molecular FormulaC22H23IN6O2
Molecular Weight530.37 g/mol
Exact Mass530.09
IUPAC NameN-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H]4CCC[C@H](O)C4)c3n2)c2ccc(CI)cc21
InChIInChI=1S/C22H23IN6O2/c1-29-18-7-12(9-23)5-6-15(18)19(28-29)17-11-25-21-20(27-17)16(10-24-21)22(31)26-13-3-2-4-14(30)8-13/h5-7,10-11,13-14,30H,2-4,8-9H2,1H3,(H,24,25)(H,26,31)/t13-,14+/m1/s1
InChIKeyIIHBEVBHJNIWKQ-KGLIPLIRSA-N
XLogP3.48
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.37
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 89426262) is N-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H]4CCC[C@H](O)C4)c3n2)c2ccc(CI)cc21.
What is the InChIKey of N-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is IIHBEVBHJNIWKQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H23IN6O2/c1-29-18-7-12(9-23)5-6-15(18)19(28-29)17-11-25-21-20(27-17)16(10-24-21)22(31)26-13-3-2-4-14(30)8-13/h5-7,10-11,13-14,30H,2-4,8-9H2,1H3,(H,24,25)(H,26,31)/t13-,14+/m1/s1.
What are the key properties of N-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 530.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-hydroxycyclohexyl]-2-[6-(iodomethyl)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 89426262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).