N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide

C27H29ClN8O5 — CID 142496278

IUPACN-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(NC(=O)C3COCCN3)cc12
InChIInChI=1S/C27H29ClN8O5/c28-20-2-1-3-21(32-20)33-27(40)24-14-4-6-16(10-14)36(24)22(37)12-35-19-7-5-15(11-17(19)23(34-35)25(29)38)31-26(39)18-13-41-9-8-30-18/h1-3,5,7,11,14,16,18,24,30H,4,6,8-10,12-13H2,(H2,29,38)(H,31,39)(H,32,33,40)/t14-,16+,18?,24-/m0/s1
InChIKeyDGBXKSONVRWOMI-WNBQOFBHSA-N
MW581.03 g/mol
LogP1.13
Rot. Bonds7

About N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide

N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide (PubChem CID 142496278) has the molecular formula C27H29ClN8O5 and a molecular weight of 581.03 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide
PubChem CID142496278
Molecular FormulaC27H29ClN8O5
Molecular Weight581.03 g/mol
Exact Mass580.19
IUPAC NameN-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(NC(=O)C3COCCN3)cc12
InChIInChI=1S/C27H29ClN8O5/c28-20-2-1-3-21(32-20)33-27(40)24-14-4-6-16(10-14)36(24)22(37)12-35-19-7-5-15(11-17(19)23(34-35)25(29)38)31-26(39)18-13-41-9-8-30-18/h1-3,5,7,11,14,16,18,24,30H,4,6,8-10,12-13H2,(H2,29,38)(H,31,39)(H,32,33,40)/t14-,16+,18?,24-/m0/s1
InChIKeyDGBXKSONVRWOMI-WNBQOFBHSA-N
XLogP1.13
TPSA173.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.03
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide?
The IUPAC name of N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide (CID 142496278) is N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide.
What is the SMILES notation for N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide?
The canonical SMILES for N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(NC(=O)C3COCCN3)cc12.
What is the InChIKey of N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide?
The InChIKey is DGBXKSONVRWOMI-WNBQOFBHSA-N. The full InChI is InChI=1S/C27H29ClN8O5/c28-20-2-1-3-21(32-20)33-27(40)24-14-4-6-16(10-14)36(24)22(37)12-35-19-7-5-15(11-17(19)23(34-35)25(29)38)31-26(39)18-13-41-9-8-30-18/h1-3,5,7,11,14,16,18,24,30H,4,6,8-10,12-13H2,(H2,29,38)(H,31,39)(H,32,33,40)/t14-,16+,18?,24-/m0/s1.
What are the key properties of N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide?
N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide has a molecular weight of 581.03 g/mol, XLogP of 1.13, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]morpholine-3-carboxamide is sourced from PubChem (CID 142496278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).