(1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C25H28ClN7O2 — CID 118643726

IUPAC(1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN(C(=O)c1ccc(-c2nc3nc(Cl)cc(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cc1)N(C)C
InChIInChI=1S/C25H28ClN7O2/c1-4-33(32(2)3)25(35)14-7-5-13(6-8-14)23-30-21-17(12-18(26)29-24(21)31-23)28-20-16-10-9-15(11-16)19(20)22(27)34/h5-10,12,15-16,19-20H,4,11H2,1-3H3,(H2,27,34)(H2,28,29,30,31)/t15-,16+,19+,20-/m1/s1
InChIKeyIMIIBBIIKPATFT-GIYDNNGJSA-N
MW494.00 g/mol
LogP3.30
Rot. Bonds7

About (1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 118643726) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID118643726
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name(1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN(C(=O)c1ccc(-c2nc3nc(Cl)cc(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cc1)N(C)C
InChIInChI=1S/C25H28ClN7O2/c1-4-33(32(2)3)25(35)14-7-5-13(6-8-14)23-30-21-17(12-18(26)29-24(21)31-23)28-20-16-10-9-15(11-16)19(20)22(27)34/h5-10,12,15-16,19-20H,4,11H2,1-3H3,(H2,27,34)(H2,28,29,30,31)/t15-,16+,19+,20-/m1/s1
InChIKeyIMIIBBIIKPATFT-GIYDNNGJSA-N
XLogP3.30
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 118643726) is (1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCN(C(=O)c1ccc(-c2nc3nc(Cl)cc(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cc1)N(C)C.
What is the InChIKey of (1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is IMIIBBIIKPATFT-GIYDNNGJSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-4-33(32(2)3)25(35)14-7-5-13(6-8-14)23-30-21-17(12-18(26)29-24(21)31-23)28-20-16-10-9-15(11-16)19(20)22(27)34/h5-10,12,15-16,19-20H,4,11H2,1-3H3,(H2,27,34)(H2,28,29,30,31)/t15-,16+,19+,20-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[5-chloro-2-[4-[dimethylamino(ethyl)carbamoyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 118643726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).