2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide

C31H32F2N6O2 — CID 135327598

IUPAC2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide
SMILESCc1ccc2c(NC(=O)C3CCCC3(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C31H32F2N6O2/c1-19-11-12-21-22(7-2-10-25(21)38-28(40)24-9-3-14-31(24,32)33)27(19)41-29-23(8-5-16-35-29)26-13-17-36-30(39-26)37-20-6-4-15-34-18-20/h2,5,7-8,10-13,16-17,20,24,34H,3-4,6,9,14-15,18H2,1H3,(H,38,40)(H,36,37,39)/t20-,24?/m0/s1
InChIKeyIMICXFRQFRWSOW-QHELBMECSA-N
MW558.63 g/mol
LogP6.33
Rot. Bonds7

About 2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide

2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide (PubChem CID 135327598) has the molecular formula C31H32F2N6O2 and a molecular weight of 558.63 g/mol. Its IUPAC name is 2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide
PubChem CID135327598
Molecular FormulaC31H32F2N6O2
Molecular Weight558.63 g/mol
Exact Mass558.26
IUPAC Name2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide
SMILESCc1ccc2c(NC(=O)C3CCCC3(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C31H32F2N6O2/c1-19-11-12-21-22(7-2-10-25(21)38-28(40)24-9-3-14-31(24,32)33)27(19)41-29-23(8-5-16-35-29)26-13-17-36-30(39-26)37-20-6-4-15-34-18-20/h2,5,7-8,10-13,16-17,20,24,34H,3-4,6,9,14-15,18H2,1H3,(H,38,40)(H,36,37,39)/t20-,24?/m0/s1
InChIKeyIMICXFRQFRWSOW-QHELBMECSA-N
XLogP6.33
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide?
The IUPAC name of 2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide (CID 135327598) is 2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide is Cc1ccc2c(NC(=O)C3CCCC3(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of 2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide?
The InChIKey is IMICXFRQFRWSOW-QHELBMECSA-N. The full InChI is InChI=1S/C31H32F2N6O2/c1-19-11-12-21-22(7-2-10-25(21)38-28(40)24-9-3-14-31(24,32)33)27(19)41-29-23(8-5-16-35-29)26-13-17-36-30(39-26)37-20-6-4-15-34-18-20/h2,5,7-8,10-13,16-17,20,24,34H,3-4,6,9,14-15,18H2,1H3,(H,38,40)(H,36,37,39)/t20-,24?/m0/s1.
What are the key properties of 2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide?
2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide has a molecular weight of 558.63 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 135327598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).