N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide

C23H27ClFN7O3 — CID 156755904

IUPACN-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide
SMILESCOc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)C=CCN4CC[C@@H](F)C4)nc3)C2)ncc1Cl
InChIInChI=1S/C23H27ClFN7O3/c1-35-21-18(24)12-27-23(30-21)28-17-7-10-32(14-17)22(34)15-4-5-19(26-11-15)29-20(33)3-2-8-31-9-6-16(25)13-31/h2-5,11-12,16-17H,6-10,13-14H2,1H3,(H,26,29,33)(H,27,28,30)/t16-,17-/m1/s1
InChIKeyLSVXYJZKVKXKPP-IAGOWNOFSA-N
MW503.97 g/mol
LogP2.40
Rot. Bonds8

About N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide

N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide (PubChem CID 156755904) has the molecular formula C23H27ClFN7O3 and a molecular weight of 503.97 g/mol. Its IUPAC name is N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide.

Molecular Properties

Compound NameN-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide
PubChem CID156755904
Molecular FormulaC23H27ClFN7O3
Molecular Weight503.97 g/mol
Exact Mass503.18
IUPAC NameN-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide
SMILESCOc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)C=CCN4CC[C@@H](F)C4)nc3)C2)ncc1Cl
InChIInChI=1S/C23H27ClFN7O3/c1-35-21-18(24)12-27-23(30-21)28-17-7-10-32(14-17)22(34)15-4-5-19(26-11-15)29-20(33)3-2-8-31-9-6-16(25)13-31/h2-5,11-12,16-17H,6-10,13-14H2,1H3,(H,26,29,33)(H,27,28,30)/t16-,17-/m1/s1
InChIKeyLSVXYJZKVKXKPP-IAGOWNOFSA-N
XLogP2.40
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.97
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide?
The IUPAC name of N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide (CID 156755904) is N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide.
What is the SMILES notation for N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide?
The canonical SMILES for N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide is COc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)C=CCN4CC[C@@H](F)C4)nc3)C2)ncc1Cl.
What is the InChIKey of N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide?
The InChIKey is LSVXYJZKVKXKPP-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H27ClFN7O3/c1-35-21-18(24)12-27-23(30-21)28-17-7-10-32(14-17)22(34)15-4-5-19(26-11-15)29-20(33)3-2-8-31-9-6-16(25)13-31/h2-5,11-12,16-17H,6-10,13-14H2,1H3,(H,26,29,33)(H,27,28,30)/t16-,17-/m1/s1.
What are the key properties of N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide?
N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide has a molecular weight of 503.97 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide is sourced from PubChem (CID 156755904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).