propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate

C21H27FN6O3 — CID 122576381

IUPACpropan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCc1nccn1-c1ncc(C(=O)N(C2CC2)C2CCN(C(=O)OC(C)C)C[C@H]2F)cn1
InChIInChI=1S/C21H27FN6O3/c1-13(2)31-21(30)26-8-6-18(17(22)12-26)28(16-4-5-16)19(29)15-10-24-20(25-11-15)27-9-7-23-14(27)3/h7,9-11,13,16-18H,4-6,8,12H2,1-3H3/t17-,18?/m1/s1
InChIKeySGAKTEOHXDJYQS-QNSVNVJESA-N
MW430.48 g/mol
LogP2.53
Rot. Bonds5

About propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate

propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 122576381) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate
PubChem CID122576381
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Namepropan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCc1nccn1-c1ncc(C(=O)N(C2CC2)C2CCN(C(=O)OC(C)C)C[C@H]2F)cn1
InChIInChI=1S/C21H27FN6O3/c1-13(2)31-21(30)26-8-6-18(17(22)12-26)28(16-4-5-16)19(29)15-10-24-20(25-11-15)27-9-7-23-14(27)3/h7,9-11,13,16-18H,4-6,8,12H2,1-3H3/t17-,18?/m1/s1
InChIKeySGAKTEOHXDJYQS-QNSVNVJESA-N
XLogP2.53
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

2-ethyl-5-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyrimidine
CID 70781196
[(3S)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
CID 97276010
[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 129351295
N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
CID 71112013
N-cyclopropyl-N-[(4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
CID 71112152
N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
CID 71112154
N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
CID 71112591
N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
CID 73050948
N-cyclopropyl-N-[3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
CID 78011850
N-cyclopropyl-N-[1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
CID 78011899
N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
CID 78011901
propan-2-yl (3S,4R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate
CID 89968578

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate (CID 122576381) is propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate is Cc1nccn1-c1ncc(C(=O)N(C2CC2)C2CCN(C(=O)OC(C)C)C[C@H]2F)cn1.
What is the InChIKey of propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is SGAKTEOHXDJYQS-QNSVNVJESA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-13(2)31-21(30)26-8-6-18(17(22)12-26)28(16-4-5-16)19(29)15-10-24-20(25-11-15)27-9-7-23-14(27)3/h7,9-11,13,16-18H,4-6,8,12H2,1-3H3/t17-,18?/m1/s1.
What are the key properties of propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate?
propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-4-[cyclopropyl-[2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 122576381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).