(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H30FN5O — CID 148971093

IUPAC(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)(C)n1cc(-c2ccc(C[C@@H](N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1
InChIInChI=1S/C22H30FN5O/c1-22(2,3)28-12-16(11-25-28)13-4-5-14(18(23)9-13)10-19(24)27-21(29)20-15-6-7-17(8-15)26-20/h4-5,9,11-12,15,17,19-20,26H,6-8,10,24H2,1-3H3,(H,27,29)/t15-,17+,19-,20-/m0/s1
InChIKeyPTWQQEANBPHCID-RKOGWWSCSA-N
MW399.51 g/mol
LogP2.53
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 148971093) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID148971093
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)(C)n1cc(-c2ccc(C[C@@H](N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1
InChIInChI=1S/C22H30FN5O/c1-22(2,3)28-12-16(11-25-28)13-4-5-14(18(23)9-13)10-19(24)27-21(29)20-15-6-7-17(8-15)26-20/h4-5,9,11-12,15,17,19-20,26H,6-8,10,24H2,1-3H3,(H,27,29)/t15-,17+,19-,20-/m0/s1
InChIKeyPTWQQEANBPHCID-RKOGWWSCSA-N
XLogP2.53
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

N-[1-amino-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123467761
N-[1-amino-2-(2-fluoro-4-thiophen-3-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123351136
(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144701364
(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276391
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123941550
N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123414218
(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155275996
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430661
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276435
N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123148061
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430321

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 148971093) is (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(C)(C)n1cc(-c2ccc(C[C@@H](N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is PTWQQEANBPHCID-RKOGWWSCSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-22(2,3)28-12-16(11-25-28)13-4-5-14(18(23)9-13)10-19(24)27-21(29)20-15-6-7-17(8-15)26-20/h4-5,9,11-12,15,17,19-20,26H,6-8,10,24H2,1-3H3,(H,27,29)/t15-,17+,19-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 148971093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).