3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C29H30F2N6O4 — CID 135326824

IUPAC3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1ccc2c(NC[C@H](O)C(F)F)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
InChIInChI=1S/C29H30F2N6O4/c1-17-9-10-19-20(6-2-8-22(19)34-15-24(38)26(30)31)25(17)41-27-21(7-3-12-32-27)23-11-13-33-28(36-23)35-18-5-4-14-37(16-18)29(39)40/h2-3,6-13,18,24,26,34,38H,4-5,14-16H2,1H3,(H,39,40)(H,33,35,36)/t18?,24-/m0/s1
InChIKeyAHIAVSKETWJDIX-LUTIACGYSA-N
MW564.59 g/mol
LogP5.38
Rot. Bonds9

About 3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135326824) has the molecular formula C29H30F2N6O4 and a molecular weight of 564.59 g/mol. Its IUPAC name is 3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID135326824
Molecular FormulaC29H30F2N6O4
Molecular Weight564.59 g/mol
Exact Mass564.23
IUPAC Name3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1ccc2c(NC[C@H](O)C(F)F)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
InChIInChI=1S/C29H30F2N6O4/c1-17-9-10-19-20(6-2-8-22(19)34-15-24(38)26(30)31)25(17)41-27-21(7-3-12-32-27)23-11-13-33-28(36-23)35-18-5-4-14-37(16-18)29(39)40/h2-3,6-13,18,24,26,34,38H,4-5,14-16H2,1H3,(H,39,40)(H,33,35,36)/t18?,24-/m0/s1
InChIKeyAHIAVSKETWJDIX-LUTIACGYSA-N
XLogP5.38
TPSA132.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135326824) is 3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NC[C@H](O)C(F)F)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1.
What is the InChIKey of 3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is AHIAVSKETWJDIX-LUTIACGYSA-N. The full InChI is InChI=1S/C29H30F2N6O4/c1-17-9-10-19-20(6-2-8-22(19)34-15-24(38)26(30)31)25(17)41-27-21(7-3-12-32-27)23-11-13-33-28(36-23)35-18-5-4-14-37(16-18)29(39)40/h2-3,6-13,18,24,26,34,38H,4-5,14-16H2,1H3,(H,39,40)(H,33,35,36)/t18?,24-/m0/s1.
What are the key properties of 3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 564.59 g/mol, XLogP of 5.38, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[5-[[(2S)-3,3-difluoro-2-hydroxypropyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135326824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).