4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine

C25H23ClFN5O — CID 166561399

IUPAC4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine
SMILESCc1ccc2c(-c3ccc(Cl)cc3F)nc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc2n1
InChIInChI=1S/C25H23ClFN5O/c1-14-2-6-20-23(19-7-3-17(26)11-21(19)27)30-24(31-25(20)29-14)15-8-9-33-22(10-15)16-12-28-32(13-16)18-4-5-18/h2-3,6-7,11-13,15,18,22H,4-5,8-10H2,1H3/t15-,22+/m1/s1
InChIKeyKKKWHFATPFAIJN-QRQCRPRQSA-N
MW463.94 g/mol
LogP5.96
Rot. Bonds4

About 4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine

4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine (PubChem CID 166561399) has the molecular formula C25H23ClFN5O and a molecular weight of 463.94 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine
PubChem CID166561399
Molecular FormulaC25H23ClFN5O
Molecular Weight463.94 g/mol
Exact Mass463.16
IUPAC Name4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine
SMILESCc1ccc2c(-c3ccc(Cl)cc3F)nc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc2n1
InChIInChI=1S/C25H23ClFN5O/c1-14-2-6-20-23(19-7-3-17(26)11-21(19)27)30-24(31-25(20)29-14)15-8-9-33-22(10-15)16-12-28-32(13-16)18-4-5-18/h2-3,6-7,11-13,15,18,22H,4-5,8-10H2,1H3/t15-,22+/m1/s1
InChIKeyKKKWHFATPFAIJN-QRQCRPRQSA-N
XLogP5.96
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine (CID 166561399) is 4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine is Cc1ccc2c(-c3ccc(Cl)cc3F)nc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc2n1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine?
The InChIKey is KKKWHFATPFAIJN-QRQCRPRQSA-N. The full InChI is InChI=1S/C25H23ClFN5O/c1-14-2-6-20-23(19-7-3-17(26)11-21(19)27)30-24(31-25(20)29-14)15-8-9-33-22(10-15)16-12-28-32(13-16)18-4-5-18/h2-3,6-7,11-13,15,18,22H,4-5,8-10H2,1H3/t15-,22+/m1/s1.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine?
4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine has a molecular weight of 463.94 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine is sourced from PubChem (CID 166561399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).