3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole

C16H15F2N5O — CID 90398715

IUPAC3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole
SMILESCOc1ccc2[nH]nc(-c3cc(N4C[C@H](F)[C@@H](F)C4)ncn3)c2c1
InChIInChI=1S/C16H15F2N5O/c1-24-9-2-3-13-10(4-9)16(22-21-13)14-5-15(20-8-19-14)23-6-11(17)12(18)7-23/h2-5,8,11-12H,6-7H2,1H3,(H,21,22)/t11-,12-/m0/s1
InChIKeyWTWWJYWKQOVORL-RYUDHWBXSA-N
MW331.33 g/mol
LogP2.52
Rot. Bonds3

About 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole

3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole (PubChem CID 90398715) has the molecular formula C16H15F2N5O and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole.

Molecular Properties

Compound Name3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole
PubChem CID90398715
Molecular FormulaC16H15F2N5O
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole
SMILESCOc1ccc2[nH]nc(-c3cc(N4C[C@H](F)[C@@H](F)C4)ncn3)c2c1
InChIInChI=1S/C16H15F2N5O/c1-24-9-2-3-13-10(4-9)16(22-21-13)14-5-15(20-8-19-14)23-6-11(17)12(18)7-23/h2-5,8,11-12H,6-7H2,1H3,(H,21,22)/t11-,12-/m0/s1
InChIKeyWTWWJYWKQOVORL-RYUDHWBXSA-N
XLogP2.52
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole?
The IUPAC name of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole (CID 90398715) is 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole.
What is the SMILES notation for 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole?
The canonical SMILES for 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole is COc1ccc2[nH]nc(-c3cc(N4C[C@H](F)[C@@H](F)C4)ncn3)c2c1.
What is the InChIKey of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole?
The InChIKey is WTWWJYWKQOVORL-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H15F2N5O/c1-24-9-2-3-13-10(4-9)16(22-21-13)14-5-15(20-8-19-14)23-6-11(17)12(18)7-23/h2-5,8,11-12H,6-7H2,1H3,(H,21,22)/t11-,12-/m0/s1.
What are the key properties of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole?
3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole has a molecular weight of 331.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole is sourced from PubChem (CID 90398715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).