N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

C30H19FN6OS — CID 137037996

IUPACN-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C30H19FN6OS/c31-28-9-8-27(39-28)23-15-33-16-26-21(23)12-25(35-26)29-22-11-18(6-7-24(22)36-37-29)19-10-20(14-32-13-19)34-30(38)17-4-2-1-3-5-17/h1-16,35H,(H,34,38)(H,36,37)
InChIKeyBTPCQECKUDNWAC-UHFFFAOYSA-N
MW530.59 g/mol
LogP7.29
Rot. Bonds5

About N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 137037996) has the molecular formula C30H19FN6OS and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
PubChem CID137037996
Molecular FormulaC30H19FN6OS
Molecular Weight530.59 g/mol
Exact Mass530.13
IUPAC NameN-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C30H19FN6OS/c31-28-9-8-27(39-28)23-15-33-16-26-21(23)12-25(35-26)29-22-11-18(6-7-24(22)36-37-29)19-10-20(14-32-13-19)34-30(38)17-4-2-1-3-5-17/h1-16,35H,(H,34,38)(H,36,37)
InChIKeyBTPCQECKUDNWAC-UHFFFAOYSA-N
XLogP7.29
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (CID 137037996) is N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1)c1ccccc1.
What is the InChIKey of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The InChIKey is BTPCQECKUDNWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19FN6OS/c31-28-9-8-27(39-28)23-15-33-16-26-21(23)12-25(35-26)29-22-11-18(6-7-24(22)36-37-29)19-10-20(14-32-13-19)34-30(38)17-4-2-1-3-5-17/h1-16,35H,(H,34,38)(H,36,37).
What are the key properties of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide has a molecular weight of 530.59 g/mol, XLogP of 7.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137037996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).