(2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide

C24H31ClN6O2 — CID 174110954

IUPAC(2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide
SMILESCC[C@H]1CCc2[nH]nc(-c3nc4c(Cl)cc(N(C)C(=O)[C@H](C)N5CCOCC5)cc4[nH]3)c2C1
InChIInChI=1S/C24H31ClN6O2/c1-4-15-5-6-19-17(11-15)21(29-28-19)23-26-20-13-16(12-18(25)22(20)27-23)30(3)24(32)14(2)31-7-9-33-10-8-31/h12-15H,4-11H2,1-3H3,(H,26,27)(H,28,29)/t14-,15-/m0/s1
InChIKeyQQMMMOGZGCMYIX-GJZGRUSLSA-N
MW471.01 g/mol
LogP3.80
Rot. Bonds5

About (2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide

(2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide (PubChem CID 174110954) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is (2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide
PubChem CID174110954
Molecular FormulaC24H31ClN6O2
Molecular Weight471.01 g/mol
Exact Mass470.22
IUPAC Name(2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide
SMILESCC[C@H]1CCc2[nH]nc(-c3nc4c(Cl)cc(N(C)C(=O)[C@H](C)N5CCOCC5)cc4[nH]3)c2C1
InChIInChI=1S/C24H31ClN6O2/c1-4-15-5-6-19-17(11-15)21(29-28-19)23-26-20-13-16(12-18(25)22(20)27-23)30(3)24(32)14(2)31-7-9-33-10-8-31/h12-15H,4-11H2,1-3H3,(H,26,27)(H,28,29)/t14-,15-/m0/s1
InChIKeyQQMMMOGZGCMYIX-GJZGRUSLSA-N
XLogP3.80
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide?
The IUPAC name of (2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide (CID 174110954) is (2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide.
What is the SMILES notation for (2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide?
The canonical SMILES for (2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide is CC[C@H]1CCc2[nH]nc(-c3nc4c(Cl)cc(N(C)C(=O)[C@H](C)N5CCOCC5)cc4[nH]3)c2C1.
What is the InChIKey of (2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide?
The InChIKey is QQMMMOGZGCMYIX-GJZGRUSLSA-N. The full InChI is InChI=1S/C24H31ClN6O2/c1-4-15-5-6-19-17(11-15)21(29-28-19)23-26-20-13-16(12-18(25)22(20)27-23)30(3)24(32)14(2)31-7-9-33-10-8-31/h12-15H,4-11H2,1-3H3,(H,26,27)(H,28,29)/t14-,15-/m0/s1.
What are the key properties of (2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide?
(2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide has a molecular weight of 471.01 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[7-chloro-2-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide is sourced from PubChem (CID 174110954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).