(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C26H23ClFN7O3 — CID 118322555

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Cl)c2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C26H23ClFN7O3/c1-15(36)22-12-34(23-3-2-18(6-21(22)23)32-20-9-30-14-31-10-20)13-25(37)35-11-17(28)5-24(35)26(38)33-19-4-16(27)7-29-8-19/h2-4,6-10,12,14,17,24,32H,5,11,13H2,1H3,(H,33,38)/t17-,24+/m1/s1
InChIKeyHBJCDWDKJMRYCW-OSPHWJPCSA-N
MW535.97 g/mol
LogP4.00
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322555) has the molecular formula C26H23ClFN7O3 and a molecular weight of 535.97 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322555
Molecular FormulaC26H23ClFN7O3
Molecular Weight535.97 g/mol
Exact Mass535.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Cl)c2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C26H23ClFN7O3/c1-15(36)22-12-34(23-3-2-18(6-21(22)23)32-20-9-30-14-31-10-20)13-25(37)35-11-17(28)5-24(35)26(38)33-19-4-16(27)7-29-8-19/h2-4,6-10,12,14,17,24,32H,5,11,13H2,1H3,(H,33,38)/t17-,24+/m1/s1
InChIKeyHBJCDWDKJMRYCW-OSPHWJPCSA-N
XLogP4.00
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.97
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 118322555) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Cl)c2)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is HBJCDWDKJMRYCW-OSPHWJPCSA-N. The full InChI is InChI=1S/C26H23ClFN7O3/c1-15(36)22-12-34(23-3-2-18(6-21(22)23)32-20-9-30-14-31-10-20)13-25(37)35-11-17(28)5-24(35)26(38)33-19-4-16(27)7-29-8-19/h2-4,6-10,12,14,17,24,32H,5,11,13H2,1H3,(H,33,38)/t17-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 535.97 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(5-chloro-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).