(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

C23H27F2N5O3 — CID 165140436

IUPAC(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC(N)=O)c2ccccc2)nc1F
InChIInChI=1S/C23H27F2N5O3/c1-13(2)16-8-9-17(28-21(16)25)20(14-6-4-3-5-7-14)29-22(32)18-10-15(24)12-30(18)19(31)11-27-23(26)33/h3-9,13,15,18,20H,10-12H2,1-2H3,(H,29,32)(H3,26,27,33)/t15-,18+,20+/m1/s1
InChIKeyBMKKPFMGZCHYLW-BPAFIMBUSA-N
MW459.50 g/mol
LogP2.16
Rot. Bonds7

About (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165140436) has the molecular formula C23H27F2N5O3 and a molecular weight of 459.50 g/mol. Its IUPAC name is (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165140436
Molecular FormulaC23H27F2N5O3
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC Name(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC(N)=O)c2ccccc2)nc1F
InChIInChI=1S/C23H27F2N5O3/c1-13(2)16-8-9-17(28-21(16)25)20(14-6-4-3-5-7-14)29-22(32)18-10-15(24)12-30(18)19(31)11-27-23(26)33/h3-9,13,15,18,20H,10-12H2,1-2H3,(H,29,32)(H3,26,27,33)/t15-,18+,20+/m1/s1
InChIKeyBMKKPFMGZCHYLW-BPAFIMBUSA-N
XLogP2.16
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165140436) is (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC(N)=O)c2ccccc2)nc1F.
What is the InChIKey of (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is BMKKPFMGZCHYLW-BPAFIMBUSA-N. The full InChI is InChI=1S/C23H27F2N5O3/c1-13(2)16-8-9-17(28-21(16)25)20(14-6-4-3-5-7-14)29-22(32)18-10-15(24)12-30(18)19(31)11-27-23(26)33/h3-9,13,15,18,20H,10-12H2,1-2H3,(H,29,32)(H3,26,27,33)/t15-,18+,20+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).