(3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate

C21H21BrN6O3 — CID 142325421

IUPAC(3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)Oc4cccc(Br)c4)C3)c2)cn1
InChIInChI=1S/C21H21BrN6O3/c1-27-11-14(10-25-27)13-7-18(19(23)24-9-13)20(29)26-16-5-6-28(12-16)21(30)31-17-4-2-3-15(22)8-17/h2-4,7-11,16H,5-6,12H2,1H3,(H2,23,24)(H,26,29)/t16-/m1/s1
InChIKeyKAKANRQSQOKBOI-MRXNPFEDSA-N
MW485.34 g/mol
LogP2.83
Rot. Bonds4

About (3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate

(3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 142325421) has the molecular formula C21H21BrN6O3 and a molecular weight of 485.34 g/mol. Its IUPAC name is (3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID142325421
Molecular FormulaC21H21BrN6O3
Molecular Weight485.34 g/mol
Exact Mass484.09
IUPAC Name(3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)Oc4cccc(Br)c4)C3)c2)cn1
InChIInChI=1S/C21H21BrN6O3/c1-27-11-14(10-25-27)13-7-18(19(23)24-9-13)20(29)26-16-5-6-28(12-16)21(30)31-17-4-2-3-15(22)8-17/h2-4,7-11,16H,5-6,12H2,1H3,(H2,23,24)(H,26,29)/t16-/m1/s1
InChIKeyKAKANRQSQOKBOI-MRXNPFEDSA-N
XLogP2.83
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
CID 142326329
(5-methoxy-2-methoxycarbonylphenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
CID 142325702
[3-[4-[(azetidin-3-ylmethylamino)methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
CID 142326107
[3-[4-[[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
CID 142325779
[3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
CID 142325454
2-amino-N-[(3R)-1-[(3-fluorophenyl)carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142326172
2-amino-5-(1-methylpyrazol-4-yl)-N-[1-[(3-phenylphenyl)carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 153439205
2-amino-N-[(3R)-1-[4-[4-(4-aminophenoxy)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325547
2-amino-N-[(3R)-1-[[3-(4-aminophenyl)phenyl]carbamoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325437
2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-phenoxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 142326316
2-amino-N-[(3R)-1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142326150
2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(4-pyridin-4-yloxyphenyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 142325717

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of (3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate (CID 142325421) is (3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate is Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)Oc4cccc(Br)c4)C3)c2)cn1.
What is the InChIKey of (3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is KAKANRQSQOKBOI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21BrN6O3/c1-27-11-14(10-25-27)13-7-18(19(23)24-9-13)20(29)26-16-5-6-28(12-16)21(30)31-17-4-2-3-15(22)8-17/h2-4,7-11,16H,5-6,12H2,1H3,(H2,23,24)(H,26,29)/t16-/m1/s1.
What are the key properties of (3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?
(3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 485.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142325421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).